Compound Detail

CHEMBL4163199

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Cc1c2c(n(C[C@H]3CC[C@H](C(=O)O)CC3)c1C)CCC(F)(F)C2

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4163199
Phase	Preclinical
Structure Type	MOL
InChI Key	MMCIWMBVRIYPFE-HDJSIYSDSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

325.4

MW (Da)

4.12

ALogP

HBA

HBD

42.2

PSA (Å²)

0.91

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

EC50 3 meas. best 4.62

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Retinoic acid receptor RXR-alpha CHEMBL2061	EC50	4.62	4.62	24000.0	1
Retinoic acid receptor RXR-beta CHEMBL1870	EC50	4.57	4.57	27100.0	1
Retinoic acid receptor RXR-gamma CHEMBL2004	EC50	4.3	4.3	50000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Retinoic acid receptor RXR-alpha	EC50	=	24000.0	nM	4.62	Transactivation of human Gal4-fused RXRalpha LBD expressed in HEK293T cells afte...	29901398
Retinoic acid receptor RXR-beta	EC50	=	27100.0	nM	4.57	Transactivation of human Gal4-fused RXRbeta LBD expressed in HEK293T cells after...	29901398
Retinoic acid receptor RXR-gamma	EC50	=	50000.0	nM	4.3	Transactivation of human Gal4-fused RXRgamma LBD expressed in HEK293T cells afte...	29901398

PubMed	DOI	Target Context	# Activities
29901398	10.1021/acs.jmedchem.8b00494	Retinoic acid receptor RXR-alpha	2
29901398	10.1021/acs.jmedchem.8b00494	Retinoic acid receptor RXR-beta	2
29901398	10.1021/acs.jmedchem.8b00494	Retinoic acid receptor RXR-gamma	2

Data from ChEMBL 36 via Core Engine